4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide

C11H19N3O2S — CID 150685382

IUPAC4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide
SMILESCCCC(C#N)(CCC)S(=O)(=O)NCCC#N
InChIInChI=1S/C11H19N3O2S/c1-3-6-11(10-13,7-4-2)17(15,16)14-9-5-8-12/h14H,3-7,9H2,1-2H3
InChIKeyJITCCZUQONBXJR-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.68
Rot. Bonds8

About 4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide

4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide (PubChem CID 150685382) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide
PubChem CID150685382
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide
SMILESCCCC(C#N)(CCC)S(=O)(=O)NCCC#N
InChIInChI=1S/C11H19N3O2S/c1-3-6-11(10-13,7-4-2)17(15,16)14-9-5-8-12/h14H,3-7,9H2,1-2H3
InChIKeyJITCCZUQONBXJR-UHFFFAOYSA-N
XLogP1.68
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide?
The IUPAC name of 4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide (CID 150685382) is 4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide.
What is the SMILES notation for 4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide?
The canonical SMILES for 4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide is CCCC(C#N)(CCC)S(=O)(=O)NCCC#N.
What is the InChIKey of 4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide?
The InChIKey is JITCCZUQONBXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-6-11(10-13,7-4-2)17(15,16)14-9-5-8-12/h14H,3-7,9H2,1-2H3.
What are the key properties of 4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide?
4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide has a molecular weight of 257.36 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-cyanoethyl)heptane-4-sulfonamide is sourced from PubChem (CID 150685382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).